Formation of a Si-C bond from an intramolecular Si-H···H-C diyhydrogen interaction

Clamping dicarbollides

First example of the formation of a Si-C bond from an intramolecular Si-H···H-C diyhydrogen interaction in a metallacarborane: A theoretical study.

The Quantum Theory of Atoms in Molecules of Bader (QTAIM) at different levels of theory (B3LYP/6-311(d,p) and BP86/TZ2P(+)) has been used to study the H···H interactions found in the crystal structure of [1-SiMe₂H-3,3′-Co(1,2-C₂B₉H₁₀)(1′,2′-C₂B₉H₁₁)]⁻. The two Si–H···H–C contacts are interpreted as an asymmetric bifurcated dihydrogen bond (DHB) defining the H···H interactions and explain the formation of [1,1′-μ-SiMe₂-3,3′-Co-(1,2-C₂B₉H₁₀)₂]⁻.